Extrapolating to the One-Electron Basis Set Limit in Polarizability Calculations

Accelerating GW calculations with optimal polarizability basis

We present a method for accelerating GW quasi-particle (QP) calculations. This is achieved through the introduction of optimal basis sets for representing polarizability matrices. First the real-space products of Wannier like orbitals are constructed and then optimal basis sets are obtained through singular value decomposition. Our method is validated by calculating the vertical ionization ener...

Basis Set Convergence on Static Electric Dipole Polarizability Calculations of Alkali-Metal Clusters

Uma sequência hierárquica de conjuntos de bases de contração segmentada para todos os elétrons de qualidades dupla, tripla e quádrupla zeta de valência mais funções de polarização aumentadas com funções difusas para os átomos de H a Ar foi desenvolvida. Um estudo sistemático dos conjuntos de bases necessários para obter valores confiáveis e precisos de polarizabilidades de dipolo estáticas de a...

Generalized uniform singlet- and triplet-pair extrapolation of the correlation energy to the one electron basis set limit.

The relationship between the triplet- and singlet-pair interaction coefficients in the uniform singlet- and triplet-pair extrapolation method recently suggested for extrapolating ab initio energies to the one-electron basis set limit is analyzed. Based on the premise that such a ratio is invariant over the configuration space of the molecule, generalizations of the method are investigated and t...

Basis Set Effects in Density Functional Calculations and BSSEcorrected on the Molybdate-Phosphonic acid Complex

In this research, this possibility was investigated the relative stablilty geometry and bindingenergies of the hydrogen bonds of Molybdate-Phosphonic Acid (MPA) complex in gas phase onthe basis of result of ab initio and DFT calculations. Three DFT methods have been applied forcalculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets:D95** and 6-31+G(d,p) for hy...

Conductance calculations with a wavelet basis set